orbitalset_oct_m Module Reference

Data Types
type	orbitalset_t

Functions/Subroutines
subroutine, public	orbitalset_init (this)
subroutine, public	orbitalset_end (this)
subroutine, public	orbitalset_set_jln (this, jj, ll, nn)
subroutine, public	orbitalset_update_phase (os, dim, kpt, kpoints, spin_polarized, vec_pot, vec_pot_var, kpt_max)
	Build the phase correction to the global phase in case the orbital crosses the border of the simulaton box. More...
subroutine, public	orbitalset_update_phase_shift (os, dim, kpt, kpoints, spin_polarized, vec_pot, vec_pot_var, kpt_max)
	Build the phase shift for the intersite interaction. More...
subroutine	orbitalset_set_species_index (os, ions)
	Set the species index for a given orbital set. More...
subroutine, public	dorbitalset_get_coefficients (os, ndim, psi, ik, has_phase, dot, reduce)
subroutine, public	dorbitalset_get_coeff_batch (os, ndim, psib, dot, reduce)
subroutine	dorbitalset_get_coeff_batch_low (os, ndim, psib, dot)
subroutine, public	dorbitalset_add_to_batch (os, ndim, psib, weight)
subroutine, public	dorbitalset_get_position_matrix_elem (os, ndim, psib, idir, dot)
subroutine, public	zorbitalset_get_coefficients (os, ndim, psi, ik, has_phase, dot, reduce)
subroutine, public	zorbitalset_get_coeff_batch (os, ndim, psib, dot, reduce)
subroutine	zorbitalset_get_coeff_batch_low (os, ndim, psib, dot)
subroutine, public	zorbitalset_add_to_batch (os, ndim, psib, weight)
subroutine, public	zorbitalset_get_position_matrix_elem (os, ndim, psib, idir, dot)

Function/Subroutine Documentation

orbitalset_init()

subroutine, public orbitalset_oct_m::orbitalset_init

(

type(orbitalset_t), intent(inout)

this

)

Definition at line 200 of file orbitalset.F90.

orbitalset_end()

subroutine, public orbitalset_oct_m::orbitalset_end

(

type(orbitalset_t), intent(inout)

this

)

Definition at line 226 of file orbitalset.F90.

orbitalset_set_jln()

subroutine, public orbitalset_oct_m::orbitalset_set_jln	(	type(orbitalset_t), intent(inout)	this,
		real(real64), intent(in)	jj,
		integer, intent(in)	ll,
		integer, intent(in)	nn
	)

Definition at line 260 of file orbitalset.F90.

orbitalset_update_phase()

subroutine, public orbitalset_oct_m::orbitalset_update_phase	(	type(orbitalset_t), intent(inout)	os,
		integer, intent(in)	dim,
		type(distributed_t), intent(in)	kpt,
		type(kpoints_t), intent(in)	kpoints,
		logical, intent(in)	spin_polarized,
		real(real64), dimension(:), intent(in), optional, allocatable	vec_pot,
		real(real64), dimension(:, :), intent(in), optional, allocatable	vec_pot_var,
		integer, intent(in), optional	kpt_max
	)

Build the phase correction to the global phase in case the orbital crosses the border of the simulaton box.

Parameters

[in]	vec_pot	(sbdim)
[in]	vec_pot_var	(1:sbdim, 1:ns)

Definition at line 276 of file orbitalset.F90.

orbitalset_update_phase_shift()

subroutine, public orbitalset_oct_m::orbitalset_update_phase_shift	(	type(orbitalset_t), intent(inout)	os,
		integer, intent(in)	dim,
		type(distributed_t), intent(in)	kpt,
		type(kpoints_t), intent(in)	kpoints,
		logical, intent(in)	spin_polarized,
		real(real64), dimension(:), intent(in), optional, allocatable	vec_pot,
		real(real64), dimension(:, :), intent(in), optional, allocatable	vec_pot_var,
		integer, intent(in), optional	kpt_max
	)

Build the phase shift for the intersite interaction.

Parameters

[in]	vec_pot	(sbdim)
[in]	vec_pot_var	(1:sbdim, 1:ns)

Definition at line 372 of file orbitalset.F90.

orbitalset_set_species_index()

subroutine orbitalset_oct_m::orbitalset_set_species_index ( class(orbitalset_t), intent(inout)  os, type(ions_t), intent(in)  ions  )

private

Set the species index for a given orbital set.

In order to have the ACBN0 working for antiferromagnets like NiO with symmetries, we need to combine the screening for all atoms of the same atomic number. This allows to have Ni1 and Ni2 in the input file and to use symmetries.

Definition at line 433 of file orbitalset.F90.

dorbitalset_get_coefficients()

subroutine, public orbitalset_oct_m::dorbitalset_get_coefficients	(	type(orbitalset_t), intent(in)	os,
		integer, intent(in)	ndim,
		real(real64), dimension(:,:), intent(in)	psi,
		integer, intent(in)	ik,
		logical, intent(in)	has_phase,
		real(real64), dimension(:,:), intent(inout), contiguous	dot,
		logical, intent(in), optional	reduce
	)

Definition at line 518 of file orbitalset.F90.

dorbitalset_get_coeff_batch()

subroutine, public orbitalset_oct_m::dorbitalset_get_coeff_batch	(	type(orbitalset_t), intent(in)	os,
		integer, intent(in)	ndim,
		type(wfs_elec_t), intent(in)	psib,
		real(real64), dimension(:,:,:), intent(inout), contiguous	dot,
		logical, intent(in), optional	reduce
	)

Parameters

[in,out]

dot

idim, iorb, ist

Definition at line 592 of file orbitalset.F90.

dorbitalset_get_coeff_batch_low()

subroutine orbitalset_oct_m::dorbitalset_get_coeff_batch_low ( type(orbitalset_t), intent(in)  os, integer, intent(in)  ndim, type(wfs_elec_t), intent(in)  psib, real(real64), dimension(:,:,:), intent(inout), contiguous  dot  )

private

Parameters

[in,out]

dot

idim, iorb, ist

Definition at line 632 of file orbitalset.F90.

dorbitalset_add_to_batch()

subroutine, public orbitalset_oct_m::dorbitalset_add_to_batch	(	type(orbitalset_t), intent(in)	os,
		integer, intent(in)	ndim,
		type(wfs_elec_t), intent(inout)	psib,
		real(real64), dimension(:,:), intent(in), contiguous	weight
	)

Definition at line 838 of file orbitalset.F90.

dorbitalset_get_position_matrix_elem()

subroutine, public orbitalset_oct_m::dorbitalset_get_position_matrix_elem	(	type(orbitalset_t), intent(in)	os,
		integer, intent(in)	ndim,
		type(wfs_elec_t), intent(in)	psib,
		integer, intent(in)	idir,
		real(real64), dimension(:,:,:), intent(inout)	dot
	)

Definition at line 1092 of file orbitalset.F90.

zorbitalset_get_coefficients()

subroutine, public orbitalset_oct_m::zorbitalset_get_coefficients	(	type(orbitalset_t), intent(in)	os,
		integer, intent(in)	ndim,
		complex(real64), dimension(:,:), intent(in)	psi,
		integer, intent(in)	ik,
		logical, intent(in)	has_phase,
		complex(real64), dimension(:,:), intent(inout), contiguous	dot,
		logical, intent(in), optional	reduce
	)

Definition at line 1323 of file orbitalset.F90.

zorbitalset_get_coeff_batch()

subroutine, public orbitalset_oct_m::zorbitalset_get_coeff_batch	(	type(orbitalset_t), intent(in)	os,
		integer, intent(in)	ndim,
		type(wfs_elec_t), intent(in)	psib,
		complex(real64), dimension(:,:,:), intent(inout), contiguous	dot,
		logical, intent(in), optional	reduce
	)

Parameters

[in,out]

dot

idim, iorb, ist

Definition at line 1429 of file orbitalset.F90.

zorbitalset_get_coeff_batch_low()

subroutine orbitalset_oct_m::zorbitalset_get_coeff_batch_low ( type(orbitalset_t), intent(in)  os, integer, intent(in)  ndim, type(wfs_elec_t), intent(in)  psib, complex(real64), dimension(:,:,:), intent(inout), contiguous  dot  )

private

Parameters

[in,out]

dot

idim, iorb, ist

Definition at line 1469 of file orbitalset.F90.

zorbitalset_add_to_batch()

subroutine, public orbitalset_oct_m::zorbitalset_add_to_batch	(	type(orbitalset_t), intent(in)	os,
		integer, intent(in)	ndim,
		type(wfs_elec_t), intent(inout)	psib,
		complex(real64), dimension(:,:), intent(in), contiguous	weight
	)

Definition at line 1722 of file orbitalset.F90.

zorbitalset_get_position_matrix_elem()

subroutine, public orbitalset_oct_m::zorbitalset_get_position_matrix_elem	(	type(orbitalset_t), intent(in)	os,
		integer, intent(in)	ndim,
		type(wfs_elec_t), intent(in)	psib,
		integer, intent(in)	idir,
		complex(real64), dimension(:,:,:), intent(inout)	dot
	)

Definition at line 2072 of file orbitalset.F90.